71677804
  -OEChem-04262416383D

 36 38  0     0  0  0  0  0  0999 V2000
   -3.9053   -1.5512   -1.5690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.6295    1.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.6043    1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -1.9969    0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752    2.2631    0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    0.8778   -0.9943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    2.8936   -1.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -2.2777    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -1.2721    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -1.0143    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    0.1272    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -1.1788    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.5949   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.0276   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -0.2722    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -1.3384   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534    0.6612    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -0.4048   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -2.0028   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    1.3709    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    1.5938   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    1.9792   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -2.3027    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -3.2821    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -2.3961   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -0.2077    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -2.1123   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    1.4351    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -0.4677   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -2.9802   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    1.7178    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    1.2306   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    3.1631    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678    2.8018   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    3.5327   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    3.3025   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  2  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71677804

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
2
22
10
17
12
21
13
19
9
7
4
8
14
5
18
6
11
16
3
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.09
11 -0.09
12 0.72
13 -0.14
14 0.17
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.11
2 -0.57
20 0.72
21 0.41
22 0.45
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
33 0.37
34 0.06
35 0.36
36 0.36
4 -0.73
5 -0.49
6 -0.58
7 -0.99
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 cation
1 7 donor
5 1 10 11 14 19 rings
6 5 6 11 14 20 22 rings
6 9 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0445B76C00000001

> <PUBCHEM_MMFF94_ENERGY>
46.1702

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272086097802850450
10670039 82 18408608067710837748
10928967 22 11599734947811193604
12173636 292 18129084659504075495
12633257 1 14418145040465026382
12670546 177 17703789210629892318
12892183 10 11891339759334000118
13103583 49 8069763904901808870
13383661 66 13611380664508012365
13590594 115 17612588922132788002
13675066 3 13407070371068926154
1420 369 10303805480163445828
14251764 38 18044945807783449556
14739800 52 18123450925596313264
14790565 3 17628640752727534321
14848178 5 10663807555902655973
14848178 96 18407478860425923764
15183329 4 18336553742596702702
15342168 16 18113338583109531991
15475509 35 10228603343738697397
15475509 8 15913049777580305865
16994733 274 16444165579696253039
17959699 21 18411980230485135242
1813 80 12391506503365756658
20645477 70 13901610944667263882
21403212 168 8934183454365009999
21713013 43 16487252226798649406
21864079 5 18334863813908057690
22079108 93 17531537490625379499
22393880 68 18060134345392338054
22907989 373 17203339883298115947
22950370 63 10303823102973553826
23227448 37 18408886243798931701
235170 7 16630533946680115564
23557571 272 18131067177463130887
23559900 14 17630317545881400702
245318 6 17387710516056122468
255183 451 17267203054358540895
2838139 119 18264772237388130708
312425 83 18129675110043065430
3472631 163 18410293579922434085
34797466 226 16558172921497150297
351380 3 11311782782576487524
4028521 119 18343018865612611947
46194498 28 17201924945546918468
474 4 18113898238738569778
56633871 153 9222691993250700988
57724786 102 17385730179897721822
6034566 193 17605858003683390916
6328613 192 17896330285041228540
633830 44 18187362082394865986
67856867 119 18339346475639107826
7970288 3 11312056552071217828
960060 61 14908172062511680106
9981440 41 18334853969970324626

> <PUBCHEM_SHAPE_MULTIPOLES>
424.94
12.38
2.69
1.44
5.95
0.74
0.09
7.49
-5.09
-0.22
-0.26
0.22
-0.05
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
914.357

> <PUBCHEM_SHAPE_VOLUME>
234.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$